(2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal

C12H12ClFO — CID 114867367

IUPAC(2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal
SMILESCC(C)/C(C=O)=C/c1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFO/c1-8(2)10(7-15)5-9-3-4-11(13)6-12(9)14/h3-8H,1-2H3/b10-5+
InChIKeyBJAKQIGPJAVBNJ-BJMVGYQFSA-N
MW226.68 g/mol
LogP3.72
Rot. Bonds3

About (2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal

(2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal (PubChem CID 114867367) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is (2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal.

Molecular Properties

Compound Name(2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal
PubChem CID114867367
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name(2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal
SMILESCC(C)/C(C=O)=C/c1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFO/c1-8(2)10(7-15)5-9-3-4-11(13)6-12(9)14/h3-8H,1-2H3/b10-5+
InChIKeyBJAKQIGPJAVBNJ-BJMVGYQFSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine
CID 103091665
(2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal
CID 131356515
4-chloro-2-fluoro-1-(2-nitroprop-1-enyl)benzene
CID 123795160
1-[(Z)-3-bromo-2-methylprop-1-enyl]-4-chloro-2-fluorobenzene
CID 114867400
4-(4-chloro-2-fluorophenyl)but-3-en-2-one
CID 67127595
1-[(E)-2-[2-(bromomethyl)-4-chlorophenyl]ethenyl]-4-chloro-2-fluorobenzene
CID 89436956
1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene
CID 114862007
4-chloro-1-(2-methylprop-1-enyl)-2-methylsulfanylbenzene
CID 142881124
(E)-3-(4-chloro-2-fluorophenyl)-N-methylprop-2-en-1-amine
CID 114867476
5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal
CID 54123935
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
(E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one
CID 177204728

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal?
The IUPAC name of (2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal (CID 114867367) is (2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal.
What is the SMILES notation for (2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal?
The canonical SMILES for (2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal is CC(C)/C(C=O)=C/c1ccc(Cl)cc1F.
What is the InChIKey of (2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal?
The InChIKey is BJAKQIGPJAVBNJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H12ClFO/c1-8(2)10(7-15)5-9-3-4-11(13)6-12(9)14/h3-8H,1-2H3/b10-5+.
What are the key properties of (2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal?
(2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal has a molecular weight of 226.68 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal is sourced from PubChem (CID 114867367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).